PC-Compounds ::= { { id { id cid 5283035 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 8, 23, 51, 23, 5, 6, 7, 24, 11, 25, 26, 8, 13, 10, 27, 10, 12, 14, 28, 29, 30, 17, 33, 15, 31, 32, 18, 34, 19, 35, 36, 22, 37, 38, 17, 20, 39, 40, 41, 19, 42, 43, 21, 44, 45, 23, 46, 47, 48, 49, 50 }, order { double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 6, below 24, parity counterclockwise, type tetrahedral }, planar { left 6, ltop 4, lbottom 8, right 13, rtop 18, rbottom 34, parity same, type planar }, planar { left 11, ltop 5, lbottom 33, right 17, rtop 16, rbottom 41, parity same, type planar }, planar { left 18, ltop 13, lbottom 42, right 19, rtop 14, rbottom 43, parity same, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 36771, 10, -4 }, { -37962, 10, -4 }, { -16834, 10, -4 }, { 29988, 10, -4 }, { 20946, 10, -4 }, { 25545, 10, -4 }, { 43784, 10, -4 }, { 36611, 10, -4 }, { -18315, 10, -4 }, { 47626, 10, -4 }, { 19156, 10, -4 }, { -31677, 10, -4 }, { 14025, 10, -4 }, { -11303, 10, -4 }, { -38339, 10, -4 }, { -5823, 10, -4 }, { 7624, 10, -4 }, { 3238, 10, -4 }, { -8297, 10, -4 }, { -12497, 10, -4 }, { -26314, 10, -4 }, { -51801, 10, -4 }, { -26154, 10, -4 }, { 30784, 10, -4 }, { 11353, 10, -4 }, { 2552, 10, -3 }, { 50084, 10, -4 }, { -2003, 10, -3 }, { -11679, 10, -4 }, { 57018, 10, -4 }, { -38335, 10, -4 }, { -30135, 10, -4 }, { 28217, 10, -4 }, { 12779, 10, -4 }, { -2426, 10, -4 }, { -1787, 10, -3 }, { -31828, 10, -4 }, { -39784, 10, -4 }, { -5228, 10, -4 }, { -12287, 10, -4 }, { 787, 10, -3 }, { 4568, 10, -4 }, { -1587, 10, -3 }, { -5969, 10, -4 }, { -1352, 10, -3 }, { -32904, 10, -4 }, { -30613, 10, -4 }, { -58659, 10, -4 }, { -50677, 10, -4 }, { -56378, 10, -4 }, { -3793, 10, -3 } }, y { { -24294, 10, -4 }, { 14166, 10, -4 }, { 20194, 10, -4 }, { 6478, 10, -4 }, { 17597, 10, -4 }, { -7224, 10, -4 }, { 742, 10, -3 }, { -13258, 10, -4 }, { -28266, 10, -4 }, { -3481, 10, -4 }, { 18423, 10, -4 }, { -2078, 10, -3 }, { -13565, 10, -4 }, { -28024, 10, -4 }, { -21567, 10, -4 }, { 16339, 10, -4 }, { 179, 10, -2 }, { -7747, 10, -4 }, { -14143, 10, -4 }, { 29674, 10, -4 }, { 28159, 10, -4 }, { -14502, 10, -4 }, { 20501, 10, -4 }, { 7067, 10, -4 }, { 1776, 10, -3 }, { 27165, 10, -4 }, { 16134, 10, -4 }, { -3873, 10, -3 }, { -2401, 10, -3 }, { -512, 10, -3 }, { -25055, 10, -4 }, { -10246, 10, -4 }, { 19896, 10, -4 }, { -235, 10, -2 }, { -34424, 10, -4 }, { -3276, 10, -3 }, { -17014, 10, -4 }, { -32054, 10, -4 }, { 9867, 10, -4 }, { 10946, 10, -4 }, { 18914, 10, -4 }, { 1915, 10, -4 }, { -922, 10, -3 }, { 35246, 10, -4 }, { 35801, 10, -4 }, { 2293, 10, -3 }, { 38034, 10, -4 }, { -19041, 10, -4 }, { -3906, 10, -4 }, { -15173, 10, -4 }, { 9298, 10, -4 } }, z { { 9051, 10, -4 }, { -12993, 10, -4 }, { -18663, 10, -4 }, { -8091, 10, -4 }, { -287, 10, -3 }, { -393, 10, -3 }, { -2213, 10, -4 }, { 3933, 10, -4 }, { 2057, 10, -4 }, { 4519, 10, -4 }, { 12028, 10, -4 }, { 2171, 10, -4 }, { -639, 10, -3 }, { -11566, 10, -4 }, { 15913, 10, -4 }, { 12379, 10, -4 }, { 18866, 10, -4 }, { -14027, 10, -4 }, { -1647, 10, -3 }, { 8742, 10, -4 }, { 2306, 10, -4 }, { 15993, 10, -4 }, { -10745, 10, -4 }, { -19015, 10, -4 }, { -8044, 10, -4 }, { -5819, 10, -4 }, { -3424, 10, -4 }, { 4869, 10, -4 }, { 9689, 10, -4 }, { 9521, 10, -4 }, { -5423, 10, -4 }, { -405, 10, -4 }, { 17879, 10, -4 }, { -2225, 10, -4 }, { -11334, 10, -4 }, { -18986, 10, -4 }, { 23467, 10, -4 }, { 18762, 10, -4 }, { 3649, 10, -4 }, { 19428, 10, -4 }, { 29682, 10, -4 }, { -18711, 10, -4 }, { -22515, 10, -4 }, { 1903, 10, -4 }, { 17788, 10, -4 }, { 9337, 10, -4 }, { 319, 10, -4 }, { 877, 10, -3 }, { 13479, 10, -4 }, { 25912, 10, -4 }, { -21509, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00509CDB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 217748, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40655, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10382601 240 17768527549372828312", "10688039 33 18261398905189991043", "10759866 29 18334863826967143476", "108634 29 18130504154668865108", "11370993 70 18120367657977634293", "12422481 6 18192177939788466409", "12467345 10 17894631426878256523", "12596599 1 15213316256161694355", "12633257 1 17988092200330843787", "13402501 40 18413110559304899025", "14787075 74 18199169733987108709", "14790565 3 17115512294726653489", "20691752 17 17979342385380712250", "35225 105 17970038129260832191", "445580 42 18339624660496185666", "539174 4 17339845579432450543" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 857, 10, -2 }, { 406, 10, -2 }, { 176, 10, -2 }, { 11, 10, -2 }, { 76, 10, -2 }, { 6, 10, -2 }, { -331, 10, -2 }, { -276, 10, -2 }, { 308, 10, -2 }, { -3, 10, -1 }, { 125, 10, -2 }, { 21, 10, -2 }, { 119, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 904906, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2694, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 77, 86, 80, 55, 60, 72, 14, 44, 35, 7, 17, 11, 31, 9, 16, 21, 74, 34, 25, 46, 87, 89, 45, 29, 52, 62, 75, 15, 76, 73, 3, 42, 79, 33, 6, 90, 56, 57, 37, 50, 19, 38, 91, 22, 27, 65, 39, 26, 12, 66, 88, 82, 69, 59, 54, 32, 2, 4, 28, 63, 18, 8, 43, 47, 5, 51, 10, 64, 53, 67, 58, 24, 70, 81, 71, 41, 30, 85, 61, 78, 49, 13, 48, 40, 68, 36, 83, 84, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.57", "10 -0.14", "11 -0.29", "13 -0.15", "14 0.14", "16 0.14", "17 -0.29", "18 -0.15", "19 -0.29", "2 -0.65", "21 0.06", "23 0.66", "27 0.15", "3 -0.57", "30 0.15", "33 0.15", "34 0.15", "4 0.28", "41 0.15", "42 0.15", "43 0.15", "5 0.14", "51 0.5", "6 -0.12", "7 -0.29", "8 0.54" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 112, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "3 2 3 23 anion", "4 16 17 20 21 hydrophobe", "5 4 6 7 8 10 rings", "5 9 12 14 15 19 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }